3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C13H15ClN4OS — CID 63807227

IUPAC3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCNCc1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H15ClN4OS/c1-15-7-9-10(14)3-2-4-11(9)20-13-17-16-12(19)18(13)8-5-6-8/h2-4,8,15H,5-7H2,1H3,(H,16,19)
InChIKeyUVMIZJUULUXVDN-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.43
Rot. Bonds5

About 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 63807227) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID63807227
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCNCc1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H15ClN4OS/c1-15-7-9-10(14)3-2-4-11(9)20-13-17-16-12(19)18(13)8-5-6-8/h2-4,8,15H,5-7H2,1H3,(H,16,19)
InChIKeyUVMIZJUULUXVDN-UHFFFAOYSA-N
XLogP2.43
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 63807227) is 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CNCc1c(Cl)cccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is UVMIZJUULUXVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-15-7-9-10(14)3-2-4-11(9)20-13-17-16-12(19)18(13)8-5-6-8/h2-4,8,15H,5-7H2,1H3,(H,16,19).
What are the key properties of 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.81 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63807227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).